(6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

C21H21BrClN5O2 — CID 156518078

IUPAC(6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1nn2cc(Br)cnc2c1Cl)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C21H21BrClN5O2/c22-15-9-24-20-18(23)19(25-28(20)11-15)21(30)27-8-6-16(17(29)12-27)26-7-5-13-3-1-2-4-14(13)10-26/h1-4,9,11,16-17,29H,5-8,10,12H2/t16-,17-/m0/s1
InChIKeyACFQXRAJEJZUMX-IRXDYDNUSA-N
MW490.79 g/mol
LogP2.78
Rot. Bonds2

About (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

(6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 156518078) has the molecular formula C21H21BrClN5O2 and a molecular weight of 490.79 g/mol. Its IUPAC name is (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
PubChem CID156518078
Molecular FormulaC21H21BrClN5O2
Molecular Weight490.79 g/mol
Exact Mass489.06
IUPAC Name(6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1nn2cc(Br)cnc2c1Cl)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C21H21BrClN5O2/c22-15-9-24-20-18(23)19(25-28(20)11-15)21(30)27-8-6-16(17(29)12-27)26-7-5-13-3-1-2-4-14(13)10-26/h1-4,9,11,16-17,29H,5-8,10,12H2/t16-,17-/m0/s1
InChIKeyACFQXRAJEJZUMX-IRXDYDNUSA-N
XLogP2.78
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone with MolForge

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Related Compounds

(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156502940
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 176799655
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(2-phenyl-1,3-oxazol-5-yl)methanone
CID 176799617
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone
CID 156517668
(6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156793587
1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 176799678
(6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156502845
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
CID 176799603
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]methanone
CID 163741347
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(1H-indazol-5-yl)methanone
CID 176799648
1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
CID 162745095
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 110108608

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (CID 156518078) is (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is O=C(c1nn2cc(Br)cnc2c1Cl)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1.
What is the InChIKey of (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is ACFQXRAJEJZUMX-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21BrClN5O2/c22-15-9-24-20-18(23)19(25-28(20)11-15)21(30)27-8-6-16(17(29)12-27)26-7-5-13-3-1-2-4-14(13)10-26/h1-4,9,11,16-17,29H,5-8,10,12H2/t16-,17-/m0/s1.
What are the key properties of (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
(6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 490.79 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 156518078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).